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cp_ddapc.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright (C) 2000 - 2019 CP2K developers group !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Density Derived atomic point charges from a QM calculation
!> (see Bloechl, J. Chem. Phys. Vol. 103 pp. 7422-7428)
!> \par History
!> 08.2005 created [tlaino]
!> \author Teodoro Laino
! **************************************************************************************************
MODULE cp_ddapc
USE bibliography, ONLY: Blochl1995,&
cite_reference
USE cell_types, ONLY: cell_type
USE cp_control_types, ONLY: ddapc_restraint_type,&
dft_control_type
USE cp_ddapc_forces, ONLY: ewald_ddapc_force,&
reset_ch_pulay,&
restraint_functional_force,&
solvation_ddapc_force
USE cp_ddapc_util, ONLY: get_ddapc,&
modify_hartree_pot,&
restraint_functional_potential
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_type
USE cp_output_handling, ONLY: cp_print_key_finished_output,&
cp_print_key_unit_nr
USE dbcsr_api, ONLY: dbcsr_copy,&
dbcsr_p_type,&
dbcsr_set
USE input_constants, ONLY: do_spin_density
USE input_section_types, ONLY: section_vals_get_subs_vals,&
section_vals_type
USE kinds, ONLY: dp
USE particle_types, ONLY: particle_type
USE pw_methods, ONLY: pw_integral_ab,&
pw_scale,&
pw_transfer,&
pw_zero
USE pw_pool_types, ONLY: pw_pool_create_pw,&
pw_pool_give_back_pw,&
pw_pool_type
USE pw_types, ONLY: COMPLEXDATA1D,&
REALDATA3D,&
REALSPACE,&
RECIPROCALSPACE,&
pw_p_type,&
pw_type
USE qs_energy_types, ONLY: qs_energy_type
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_integrate_potential, ONLY: integrate_v_rspace
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .FALSE.
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_ddapc'
PUBLIC :: cp_ddapc_apply_CD, & ! Apply Coupling/Decoupling to Periodic Images
qs_ks_ddapc
CONTAINS
! **************************************************************************************************
!> \brief Set of methods using DDAPC charges
!> \param qs_env ...
!> \param auxbas_pw_pool ...
!> \param rho_tot_gspace ...
!> \param v_hartree_gspace ...
!> \param v_spin_ddapc_rest_r ...
!> \param energy ...
!> \param calculate_forces ...
!> \param ks_matrix ...
!> \param just_energy ...
!> \par History
!> 08.2005 created [tlaino]
!> 08.2008 extended to restraint/constraint DDAPC charges [fschiff]
! **************************************************************************************************
SUBROUTINE qs_ks_ddapc(qs_env, auxbas_pw_pool, rho_tot_gspace, v_hartree_gspace, &
v_spin_ddapc_rest_r, energy, calculate_forces, ks_matrix, just_energy)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
TYPE(pw_p_type) :: rho_tot_gspace, v_hartree_gspace, &
v_spin_ddapc_rest_r
TYPE(qs_energy_type), POINTER :: energy
LOGICAL, INTENT(in) :: calculate_forces
TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix
LOGICAL, INTENT(in) :: just_energy
CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_ks_ddapc', routineP = moduleN//':'//routineN
INTEGER :: ddapc_size, handle, i, my_id
LOGICAL :: ddapc_restraint_is_spin, &
et_coupling_calc, explicit_potential
TYPE(cp_logger_type), POINTER :: logger
TYPE(ddapc_restraint_type), POINTER :: ddapc_restraint_control
TYPE(dft_control_type), POINTER :: dft_control
TYPE(pw_p_type) :: v_spin_ddapc_rest_g
TYPE(pw_type), POINTER :: v_hartree_rspace
NULLIFY (v_hartree_rspace, dft_control)
CALL timeset(routineN, handle)
CALL cite_reference(Blochl1995)
! In case decouple periodic images and/or apply restraints to charges
logger => cp_get_default_logger()
ddapc_restraint_is_spin = .FALSE.
et_coupling_calc = .FALSE.
ddapc_size = 0
! no k-points
CPASSERT(SIZE(ks_matrix, 2) == 1)
CALL get_qs_env(qs_env, &
v_hartree_rspace=v_hartree_rspace, &
dft_control=dft_control)
IF (dft_control%qs_control%ddapc_restraint) THEN
ddapc_size = SIZE(dft_control%qs_control%ddapc_restraint_control)
IF (SIZE(energy%ddapc_restraint) .NE. ddapc_size) THEN
DEALLOCATE (energy%ddapc_restraint)
ALLOCATE (energy%ddapc_restraint(ddapc_size))
END IF
DO i = 1, SIZE(dft_control%qs_control%ddapc_restraint_control)
my_id = dft_control%qs_control%ddapc_restraint_control(i)%ddapc_restraint_control%density_type
IF (my_id == do_spin_density .OR. ddapc_restraint_is_spin) ddapc_restraint_is_spin = .TRUE.
END DO
et_coupling_calc = dft_control%qs_control%et_coupling_calc
ENDIF
explicit_potential = ddapc_restraint_is_spin .OR. et_coupling_calc
dft_control%qs_control%ddapc_explicit_potential = explicit_potential
dft_control%qs_control%ddapc_restraint_is_spin = ddapc_restraint_is_spin
IF (explicit_potential) THEN
CALL pw_pool_create_pw(auxbas_pw_pool, v_spin_ddapc_rest_g%pw, &
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
CALL pw_zero(v_spin_ddapc_rest_g%pw)
CALL pw_pool_create_pw(auxbas_pw_pool, v_spin_ddapc_rest_r%pw, &
use_data=REALDATA3D, in_space=REALSPACE)
ENDIF
IF (calculate_forces) CALL reset_ch_pulay(qs_env)
! Decoupling/Recoupling
CALL cp_ddapc_apply_CD(qs_env, rho_tot_gspace, energy%hartree, v_hartree_gspace, &
calculate_forces, Itype_of_density="FULL DENSITY")
IF (dft_control%qs_control%ddapc_restraint) THEN
! Restraints/Constraints
DO i = 1, ddapc_size
NULLIFY (ddapc_restraint_control)
ddapc_restraint_control => dft_control%qs_control%ddapc_restraint_control(i)%ddapc_restraint_control
CALL cp_ddapc_apply_RS(qs_env, energy%ddapc_restraint(i), v_hartree_gspace, &
v_spin_ddapc_rest_g, ddapc_restraint_control, calculate_forces)
END DO
END IF
CALL cp_ddapc_apply_RF(qs_env, rho_tot_gspace, energy%hartree, v_hartree_gspace, &
calculate_forces, Itype_of_density="FULL DENSITY")
! CJM Copying the real-space Hartree potential to KS_ENV
IF ((.NOT. just_energy) .OR. et_coupling_calc) THEN
CALL pw_transfer(v_hartree_gspace%pw, v_hartree_rspace)
CALL pw_scale(v_hartree_rspace, v_hartree_rspace%pw_grid%dvol)
IF (explicit_potential) THEN
CALL pw_transfer(v_spin_ddapc_rest_g%pw, v_spin_ddapc_rest_r%pw)
CALL pw_scale(v_spin_ddapc_rest_r%pw, v_spin_ddapc_rest_r%pw%pw_grid%dvol)
IF (et_coupling_calc) THEN
IF (qs_env%et_coupling%keep_matrix) THEN
IF (qs_env%et_coupling%first_run) THEN
NULLIFY (qs_env%et_coupling%rest_mat(1)%matrix)
ALLOCATE (qs_env%et_coupling%rest_mat(1)%matrix)
CALL dbcsr_copy(qs_env%et_coupling%rest_mat(1)%matrix, ks_matrix(1, 1)%matrix, &
name="ET_RESTRAINT_MATRIX_B")
CALL dbcsr_set(qs_env%et_coupling%rest_mat(1)%matrix, 0.0_dp)
CALL integrate_v_rspace(v_spin_ddapc_rest_r, &
hmat=qs_env%et_coupling%rest_mat(1), &
qs_env=qs_env, calculate_forces=.FALSE.)
qs_env%et_coupling%order_p = &
dft_control%qs_control%ddapc_restraint_control(1)%ddapc_restraint_control%ddapc_order_p
qs_env%et_coupling%e1 = dft_control%qs_control%ddapc_restraint_control(1)%ddapc_restraint_control%strength
qs_env%et_coupling%keep_matrix = .FALSE.
ELSE
NULLIFY (qs_env%et_coupling%rest_mat(2)%matrix)
ALLOCATE (qs_env%et_coupling%rest_mat(2)%matrix)
CALL dbcsr_copy(qs_env%et_coupling%rest_mat(2)%matrix, ks_matrix(1, 1)%matrix, &
name="ET_RESTRAINT_MATRIX_B")
CALL dbcsr_set(qs_env%et_coupling%rest_mat(2)%matrix, 0.0_dp)
CALL integrate_v_rspace(v_spin_ddapc_rest_r, &
hmat=qs_env%et_coupling%rest_mat(2), &
qs_env=qs_env, calculate_forces=.FALSE.)
END IF
END IF
END IF
ENDIF
ENDIF
IF (explicit_potential) THEN
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_spin_ddapc_rest_g%pw)
ENDIF
CALL timestop(handle)
END SUBROUTINE qs_ks_ddapc
! **************************************************************************************************
!> \brief Routine to couple/decouple periodic images with the Bloechl scheme
!>
!> The coupling/decoupling is obtaines evaluating terms E2 and E3 in
!> J. Chem. Phys. Vol. 103 pp. 7422-7428.. The E2 terms is just a
!> Ewald summation, and for performance reason I'm writing a specific
!> driver instead of using and setting-up the environment of the already
!> available routines
!> \param qs_env ...
!> \param rho_tot_gspace ...
!> \param energy ...
!> \param v_hartree_gspace ...
!> \param calculate_forces ...
!> \param Itype_of_density ...
!> \par History
!> 08.2005 created [tlaino]
!> \author Teodoro Laino
! **************************************************************************************************
SUBROUTINE cp_ddapc_apply_CD(qs_env, rho_tot_gspace, energy, v_hartree_gspace, &
calculate_forces, Itype_of_density)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(pw_p_type) :: rho_tot_gspace
REAL(KIND=dp), INTENT(INOUT) :: energy
TYPE(pw_p_type) :: v_hartree_gspace
LOGICAL, INTENT(IN), OPTIONAL :: calculate_forces
CHARACTER(LEN=*) :: Itype_of_density
CHARACTER(len=*), PARAMETER :: routineN = 'cp_ddapc_apply_CD', &
routineP = moduleN//':'//routineN
INTEGER :: handle, iw
LOGICAL :: apply_decpl, need_f
REAL(KINd=dp) :: e_decpl, e_recpl
REAL(KIND=dp), DIMENSION(:), POINTER :: charges, radii
REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: dq
TYPE(cell_type), POINTER :: cell, super_cell
TYPE(cp_logger_type), POINTER :: logger
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(section_vals_type), POINTER :: density_fit_section, force_env_section, &
multipole_section, poisson_section, &
qmmm_periodic_section
CALL timeset(routineN, handle)
need_f = .FALSE.
IF (PRESENT(calculate_forces)) need_f = calculate_forces
logger => cp_get_default_logger()
apply_decpl = qs_env%cp_ddapc_ewald%do_decoupling .OR. qs_env%cp_ddapc_ewald%do_qmmm_periodic_decpl
IF (apply_decpl) THEN
! Initialize
NULLIFY (multipole_section, &
poisson_section, &
force_env_section, &
particle_set, &
qmmm_periodic_section, &
density_fit_section, &
charges, &
radii, &
dq, &
cell, &
super_cell)
CALL get_qs_env(qs_env=qs_env, &
input=force_env_section, &
particle_set=particle_set, &
cell=cell, &
super_cell=super_cell)
CPASSERT(ASSOCIATED(qs_env%cp_ddapc_ewald))
poisson_section => section_vals_get_subs_vals(force_env_section, "DFT%POISSON")
density_fit_section => section_vals_get_subs_vals(force_env_section, "DFT%DENSITY_FITTING")
IF (qs_env%cp_ddapc_ewald%do_decoupling) THEN
multipole_section => section_vals_get_subs_vals(poisson_section, "MULTIPOLE")
END IF
IF (qs_env%cp_ddapc_ewald%do_qmmm_periodic_decpl) THEN
qmmm_periodic_section => section_vals_get_subs_vals(force_env_section, "QMMM%PERIODIC")
multipole_section => section_vals_get_subs_vals(qmmm_periodic_section, "MULTIPOLE")
END IF
! Start the real calculation
iw = cp_print_key_unit_nr(logger, multipole_section, "PROGRAM_RUN_INFO", &
extension=".fitChargeLog")
! First we evaluate the charges at the corresponding SCF STEP
IF (need_f) THEN
CALL get_ddapc(qs_env, &
need_f, &
density_fit_section, &
qout1=charges, &
out_radii=radii, &
dq_out=dq, &
ext_rho_tot_g=rho_tot_gspace%pw, &
Itype_of_density=Itype_of_density)
ELSE
CALL get_ddapc(qs_env, &
need_f, &
density_fit_section, &
qout1=charges, &
out_radii=radii, &
ext_rho_tot_g=rho_tot_gspace%pw, &
Itype_of_density=Itype_of_density)
END IF
! Evaluate the Ewald contribution to the decoupling/coupling E2 and E3
IF (iw > 0) THEN
e_decpl = 0.5_dp*DOT_PRODUCT(charges, MATMUL(qs_env%cp_ddapc_env%Md, charges))
WRITE (iw, FMT="(T3,A,T60,F20.10)") "Decoupling Energy: ", e_decpl
END IF
IF (qs_env%cp_ddapc_ewald%do_qmmm_periodic_decpl .AND. (iw > 0)) THEN
e_recpl = 0.5_dp*DOT_PRODUCT(charges, MATMUL(qs_env%cp_ddapc_env%Mr, charges))
WRITE (iw, FMT="(T3,A,T60,F20.10)") "Recoupling Energy: ", e_recpl
END IF
CALL modify_hartree_pot(v_hartree_gspace, &
density_fit_section, &
particle_set, &
qs_env%cp_ddapc_env%Mt, &
qs_env%cp_ddapc_env%AmI, &
radii, &
charges)
! Modify the Hartree potential due to the decoupling/recoupling
energy = 0.5_dp*pw_integral_ab(rho_tot_gspace%pw, v_hartree_gspace%pw)
IF (need_f) THEN
CALL ewald_ddapc_force(qs_env, qs_env%cp_ddapc_ewald%coeff_qm, &
.FALSE., 1.0_dp, multipole_section, cell, particle_set, &
radii, dq, charges)
IF (qs_env%cp_ddapc_ewald%do_qmmm_periodic_decpl) THEN
CALL ewald_ddapc_force(qs_env, qs_env%cp_ddapc_ewald%coeff_mm, &
.TRUE., -1.0_dp, multipole_section, super_cell, particle_set, &
radii, dq, charges)
END IF
END IF
! Clean the allocated arrays
DEALLOCATE (charges)
DEALLOCATE (radii)
IF (ASSOCIATED(dq)) THEN
DEALLOCATE (dq)
END IF
CALL cp_print_key_finished_output(iw, logger, multipole_section, &
"PROGRAM_RUN_INFO")
END IF
CALL timestop(handle)
END SUBROUTINE cp_ddapc_apply_CD
! **************************************************************************************************
!> \brief Routine to apply RESTRAINT/CONSTRAINTS to the density
!> with the Bloechl scheme
!> \param qs_env ...
!> \param energy_res ...
!> \param v_hartree_gspace ...
!> \param v_spin_ddapc_rest_g ...
!> \param ddapc_restraint_control ...
!> \param calculate_forces ...
!> \par History
!> 08.2005 created [tlaino]
!> \author Teodoro Laino
! **************************************************************************************************
SUBROUTINE cp_ddapc_apply_RS(qs_env, energy_res, v_hartree_gspace, &
v_spin_ddapc_rest_g, ddapc_restraint_control, calculate_forces)
TYPE(qs_environment_type), POINTER :: qs_env
REAL(KIND=dp), INTENT(INOUT), OPTIONAL :: energy_res
TYPE(pw_p_type) :: v_hartree_gspace, v_spin_ddapc_rest_g
TYPE(ddapc_restraint_type), POINTER :: ddapc_restraint_control
LOGICAL, INTENT(IN), OPTIONAL :: calculate_forces
CHARACTER(len=*), PARAMETER :: routineN = 'cp_ddapc_apply_RS', &
routineP = moduleN//':'//routineN
INTEGER :: handle, iw, my_id
LOGICAL :: apply_restrain, need_f
REAL(KIND=dp), DIMENSION(:), POINTER :: charges, radii
REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: dq
TYPE(cell_type), POINTER :: cell, super_cell
TYPE(cp_logger_type), POINTER :: logger
TYPE(dft_control_type), POINTER :: dft_control
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(section_vals_type), POINTER :: density_fit_section, force_env_section, &
restraint_section
CALL timeset(routineN, handle)
NULLIFY (dft_control, restraint_section, force_env_section, particle_set, &
charges, radii, dq, cell, density_fit_section, super_cell)
need_f = .FALSE.
CALL get_qs_env(qs_env=qs_env, &
input=force_env_section, &
particle_set=particle_set, &
cell=cell, &
super_cell=super_cell, &
dft_control=dft_control)
IF (PRESENT(calculate_forces)) need_f = calculate_forces
apply_restrain = dft_control%qs_control%ddapc_restraint
logger => cp_get_default_logger()
IF (apply_restrain) THEN
! Initialize
density_fit_section => section_vals_get_subs_vals(force_env_section, "DFT%DENSITY_FITTING")
restraint_section => section_vals_get_subs_vals(force_env_section, "DFT%QS%DDAPC_RESTRAINT")
iw = cp_print_key_unit_nr(logger, restraint_section, "PROGRAM_RUN_INFO", &
extension=".fitChargeLog")
! First we evaluate the charges at the corresponding SCF STEP
my_id = ddapc_restraint_control%density_type
IF (need_f) THEN
CALL get_ddapc(qs_env, &
need_f, &
density_fit_section, &
density_type=my_id, &
qout1=charges, &
out_radii=radii, &
dq_out=dq, iwc=iw)
ELSE
CALL get_ddapc(qs_env, &
need_f, &
density_fit_section, &
density_type=my_id, &
qout1=charges, &
out_radii=radii, iwc=iw)
END IF
! Modify the Hartree potential due to the restrain or the v_spin_ddapc_rest_g
IF ((my_id == do_spin_density) .OR. dft_control%qs_control%et_coupling_calc) THEN
CALL restraint_functional_potential(v_spin_ddapc_rest_g, density_fit_section, &
particle_set, qs_env%cp_ddapc_env%AmI, radii, charges, &
ddapc_restraint_control, energy_res)
ELSE
CALL restraint_functional_potential(v_hartree_gspace, density_fit_section, &
particle_set, qs_env%cp_ddapc_env%AmI, radii, charges, &
ddapc_restraint_control, energy_res)
ENDIF
IF (need_f) THEN
CALL restraint_functional_force(qs_env, &
ddapc_restraint_control, &
dq, &
charges, &
SIZE(radii), &
particle_set)
END IF
! Clean the allocated arrays
DEALLOCATE (charges)
DEALLOCATE (radii)
IF (ASSOCIATED(dq)) THEN
DEALLOCATE (dq)
END IF
CALL cp_print_key_finished_output(iw, logger, restraint_section, &
"PROGRAM_RUN_INFO")
END IF
CALL timestop(handle)
END SUBROUTINE cp_ddapc_apply_RS
! **************************************************************************************************
!> \brief Routine to apply a reaction field during SCF (SCRF) with the Bloechl scheme
!> \param qs_env ...
!> \param rho_tot_gspace ...
!> \param energy ...
!> \param v_hartree_gspace ...
!> \param calculate_forces ...
!> \param Itype_of_density ...
!> \par History
!> 08.2005 created [tlaino]
!> \author Teodoro Laino
! **************************************************************************************************
SUBROUTINE cp_ddapc_apply_RF(qs_env, rho_tot_gspace, energy, &
v_hartree_gspace, calculate_forces, Itype_of_density)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(pw_p_type) :: rho_tot_gspace
REAL(KIND=dp), INTENT(INOUT) :: energy
TYPE(pw_p_type) :: v_hartree_gspace
LOGICAL, INTENT(IN), OPTIONAL :: calculate_forces
CHARACTER(LEN=*) :: Itype_of_density
CHARACTER(len=*), PARAMETER :: routineN = 'cp_ddapc_apply_RF', &
routineP = moduleN//':'//routineN
INTEGER :: handle, iw
LOGICAL :: apply_solvation, need_f
REAL(KINd=dp) :: e_recpl
REAL(KIND=dp), DIMENSION(:), POINTER :: charges, radii
REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: dq
TYPE(cell_type), POINTER :: cell, super_cell
TYPE(cp_logger_type), POINTER :: logger
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(section_vals_type), POINTER :: density_fit_section, force_env_section, &
solvation_section
CALL timeset(routineN, handle)
need_f = .FALSE.
IF (PRESENT(calculate_forces)) need_f = calculate_forces
logger => cp_get_default_logger()
apply_solvation = qs_env%cp_ddapc_ewald%do_solvation
IF (apply_solvation) THEN
! Initialize
NULLIFY (force_env_section, particle_set, charges, &
radii, dq, cell, super_cell)
CALL get_qs_env(qs_env=qs_env, &
input=force_env_section, &
particle_set=particle_set, &
cell=cell, &
super_cell=super_cell)
solvation_section => section_vals_get_subs_vals(force_env_section, "DFT%SCRF")
! Start the real calculation
iw = cp_print_key_unit_nr(logger, solvation_section, "PROGRAM_RUN_INFO", &
extension=".fitChargeLog")
density_fit_section => section_vals_get_subs_vals(force_env_section, "DFT%DENSITY_FITTING")
! First we evaluate the charges at the corresponding SCF STEP
IF (need_f) THEN
CALL get_ddapc(qs_env, &
need_f, &
density_fit_section, &
qout1=charges, &
out_radii=radii, &
dq_out=dq, &
ext_rho_tot_g=rho_tot_gspace%pw, &
Itype_of_density=Itype_of_density)
ELSE
CALL get_ddapc(qs_env, &
need_f, &
density_fit_section, &
qout1=charges, &
out_radii=radii, &
ext_rho_tot_g=rho_tot_gspace%pw, &
Itype_of_density=Itype_of_density)
END IF
! Evaluate the Ewald contribution to the decoupling/coupling E2 and E3
IF (iw > 0) THEN
e_recpl = 0.5_dp*DOT_PRODUCT(charges, MATMUL(qs_env%cp_ddapc_env%Ms, charges))
WRITE (iw, FMT="(T3,A,T60,F20.10)") "Solvation Energy: ", e_recpl
END IF
CALL modify_hartree_pot(v_hartree_gspace, &
density_fit_section, &
particle_set, &
qs_env%cp_ddapc_env%Ms, &
qs_env%cp_ddapc_env%AmI, &
radii, &
charges)
! Modify the Hartree potential due to the reaction field
energy = 0.5_dp*pw_integral_ab(rho_tot_gspace%pw, v_hartree_gspace%pw)
IF (need_f) THEN
CALL solvation_ddapc_force(qs_env, solvation_section, particle_set, &
radii, dq, charges)
END IF
! Clean the allocated arrays
DEALLOCATE (charges)
DEALLOCATE (radii)
IF (ASSOCIATED(dq)) THEN
DEALLOCATE (dq)
END IF
CALL cp_print_key_finished_output(iw, logger, solvation_section, &
"PROGRAM_RUN_INFO")
END IF
CALL timestop(handle)
END SUBROUTINE cp_ddapc_apply_RF
END MODULE cp_ddapc